ChemFOnt: Showing chemical card for 4-Hydroxyvaleric acid (CFc000042469)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:45:00 UTC

Chemfont ID

CFc000042469

Molecule Identification

Common Name

4-Hydroxyvaleric acid

Definition

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Hydroxy-valerate	Generator
4-Hydroxyvaleric acid	MeSH
4-Hydroxyvalerate	MeSH
4-Me-GHB	MeSH
gamma-Methyl-gamma-hydroxybutyric acid	MeSH
4-Hydroxy-pentanoic acid	ChEMBL
4-Hydroxy-pentanoate	Generator
4-Hydroxypentanoate	Generator

Chemical Formula

C₅H₁₀O₃

Average Molecular Weight

118.132

Monoisotopic Molecular Weight

118.062994182

IUPAC Name

4-hydroxypentanoic acid

Traditional Name

gamma-hydroxyvaleric acid

CAS Registry Number

Not Available

SMILES

CC(O)CCC(O)=O

InChI Identifier

InChI=1S/C5H10O3/c1-4(6)2-3-5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

InChI Key

FMHKPLXYWVCLME-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Hydroxy fatty acids

Alternative Parents

Substituents

Methyl-branched fatty acid
Short-chain hydroxy acid
Hydroxy fatty acid
Branched fatty acid
Secondary alcohol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Hydroxy fatty acids (LMFA01050009 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0062057)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	379 g/L	ALOGPS
logP	-0.13	ALOGPS
logP	-0.098	ChemAxon
logS	0.51	ALOGPS
pKa (Strongest Acidic)	4.59	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	28.22 m³·mol⁻¹	ChemAxon
Polarizability	11.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0062057

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

114539

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Hydroxyvaleric acid (CFc000042469)

MOL for CFc000042469 (4-Hydroxyvaleric acid)

3D MOL for CFc000042469 (4-Hydroxyvaleric acid)

3D SDF for CFc000042469 (4-Hydroxyvaleric acid)

3D-SDF for CFc000042469 (4-Hydroxyvaleric acid)

PDB for CFc000042469 (4-Hydroxyvaleric acid)

3D PDB for CFc000042469 (4-Hydroxyvaleric acid)

SMILES for CFc000042469 (4-Hydroxyvaleric acid)

INCHI for CFc000042469 (4-Hydroxyvaleric acid)

Structure for CFc000042469 (4-Hydroxyvaleric acid)

3D Structure for CFc000042469 (4-Hydroxyvaleric acid)